[gmx-users] the atomic charges in ligand

[Yang Ye]

They use Gaussian primarily. A good example is AMBER, which is 
considered as quite convenient.

http://amber.scripps.edu/antechamber/antechamber.html
Check its Tutorial and Example section.

After obtaining topology in AMBER format, we use ambconv (available from 
GROMACS' website) to convert to GROMACS' format.

Regards,
Yang Ye


On 7/11/2007 4:55 PM, Rui Li wrote:
> Dear all,
>
> In some papers, authors often said that the atomic charges in ligand were derived
> from the electrostatic potential that was determined by QM calculation. Who can
> tell me the detail of this calculation?
>
> If I know the atomic charges, Can I use them in my top file?
>
> Any reply is appreciated
>
>
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